Evidence for a transition between singlet and triplet states in the electrochemical reduction of 2,2′-4,4′-tetranitrobiphenyl

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Abstract

Two different dianionic species, close in energy, result from the electroreduction of 2,2′-4,4′-tetranitrobiphenyl, 1. The first-formed species has biradical characteristics, such as a triplet EPR spectrum, but it slowly evolves to another EPR-silent species, essentially described as a quinoid form. DFT calculations also support the existence of two dianionic states of the dianion, singlet and triplet, differing by less than 10 kcal mol-1 (in the gas phase); the quinoid singlet state is more stable.
Original languageEnglish
Pages (from-to)754-760
JournalChemPhysChem
Volume2
Issue number12
DOIs
Publication statusPublished - 17 Dec 2001

Keywords

  • Anions
  • Electrochemistry
  • Structure elucidation
  • Transition states

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